Compound Detail

CHEMBL3604905

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CCCCCCCC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3604905
Phase	Preclinical
Structure Type	MOL
InChI Key	AEUNIPNNPLWJKE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

453.3

MW (Da)

6.42

ALogP

HBA

HBD

98.5

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HEK293 CHEMBL614818	IC50	6.64	6.64	230.0	1
HCT-116 CHEMBL394	IC50	6.21	6.21	610.0	1

Parameter	Value	Units	Species
AUC	22400.0	ng.hr.mL-1	Mus musculus
Cmax	13456.28	nM	Mus musculus
T1/2	0.69	hr	Mus musculus
T1/2	12.2	hr	Mus musculus
Tmax	0.75	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HEK293	IC50	=	230.0	nM	6.64	Inhibition of Wnt/beta-catenin in HEK293 cells assessed as inhibition of Wnt3A-s...	26272032
HCT-116	IC50	=	610.0	nM	6.21	Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h...	26272032

PubMed	DOI	Target Context	# Activities
26272032	10.1016/j.bmc.2015.07.001	Mus musculus	9
26272032	10.1016/j.bmc.2015.07.001	HCT-116	2
26272032	10.1016/j.bmc.2015.07.001	Unchecked	1
26272032	10.1016/j.bmc.2015.07.001	HEK293	1
26272032	10.1016/j.bmc.2015.07.001	Plasma	1

Data from ChEMBL 36 via Core Engine